NPASS drugs

Drug Information

Drug ID:	NPD4569
Drug Name:
Molecular Formula:	C21H25N7O2S
Canonical SMILES:	CCn1ncc2c1ncc(c2NC1CCOCC1)c1nnc(o1)Cc1sc(nc1C)C
Standard InCHI:	InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)
Standard InCHIKey:	AWDJJMXJUOHGLC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4569

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	954
0.1-0.2	11384
0.2-0.3	8980
0.3-0.4	6678
0.4-0.5	2249
0.5-0.6	630
0.6-0.7	15
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6598	NPC315411
Remote Similarity	0.6553	NPC315061
Remote Similarity	0.6409	NPC50511
Remote Similarity	0.6306	NPC315822
Remote Similarity	0.6254	NPC63109
Remote Similarity	0.6232	NPC150447
Remote Similarity	0.6117	NPC196718
Remote Similarity	0.6115	NPC39092
Remote Similarity	0.6111	NPC153467
Remote Similarity	0.6098	NPC41982
Remote Similarity	0.6058	NPC102593
Remote Similarity	0.6036	NPC180504
Remote Similarity	0.6022	NPC160666
Remote Similarity	0.6015	NPC471615
Remote Similarity	0.6007	NPC101350
Remote Similarity	0.5985	NPC115595
Remote Similarity	0.598	NPC77101
Remote Similarity	0.5978	NPC130570
Remote Similarity	0.5971	NPC235685
Remote Similarity	0.5955	NPC62995
Remote Similarity	0.5933	NPC267811
Remote Similarity	0.5897	NPC74619
Remote Similarity	0.588	NPC477418
Remote Similarity	0.588	NPC477420
Remote Similarity	0.5855	NPC107160
Remote Similarity	0.584	NPC138562
Remote Similarity	0.5833	NPC243850
Remote Similarity	0.5828	NPC53534
Remote Similarity	0.5819	NPC51854
Remote Similarity	0.5819	NPC478030
Remote Similarity	0.581	NPC75179
Remote Similarity	0.5784	NPC9729
Remote Similarity	0.5782	NPC75609
Remote Similarity	0.5782	NPC140284
Remote Similarity	0.578	NPC178664
Remote Similarity	0.5776	NPC66777
Remote Similarity	0.5776	NPC471762
Remote Similarity	0.5763	NPC152620
Remote Similarity	0.5762	NPC282247
Remote Similarity	0.5757	NPC314222
Remote Similarity	0.5757	NPC196449
Remote Similarity	0.5753	NPC258048
Remote Similarity	0.574	NPC187145
Remote Similarity	0.574	NPC157931
Remote Similarity	0.5734	NPC78609
Remote Similarity	0.5729	NPC63971
Remote Similarity	0.5729	NPC91868
Remote Similarity	0.5714	NPC250178
Remote Similarity	0.5703	NPC472289
Remote Similarity	0.5699	NPC316756
Remote Similarity	0.5694	NPC161801
Remote Similarity	0.5693	NPC116555
Remote Similarity	0.569	NPC56271
Remote Similarity	0.5688	NPC122436
Remote Similarity	0.5679	NPC470323
Remote Similarity	0.5664	NPC171393
Remote Similarity	0.5664	NPC295452
Remote Similarity	0.5658	NPC267078
Remote Similarity	0.5658	NPC935
Remote Similarity	0.5657	NPC168209
Remote Similarity	0.5649	NPC197881
Remote Similarity	0.5649	NPC477633
Remote Similarity	0.5638	NPC474357
Remote Similarity	0.5634	NPC240384
Remote Similarity	0.5634	NPC476465
Remote Similarity	0.5629	NPC313966
Remote Similarity	0.5629	NPC314254
Remote Similarity	0.5627	NPC257851
Remote Similarity	0.5617	NPC470900
Remote Similarity	0.5607	NPC314954
Remote Similarity	0.5604	NPC36405
Remote Similarity	0.56	NPC48317

Drug Structure

NPD4569 OpenBabel08211705262D 32 36 0 0 0 0 0 0 0 0999 V2000 -5.7498 -2.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 2.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 3.4933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 2 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 24 2 0 0 0 0 13 31 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 23 28 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10252640
ChEBI
CAS Number

Drug Properties

Molecular Weight	439.18
ALogP	0.3711
MLogP	2.67
XLogP	2.191
HDA	8
HBD	1
Rotatable Bonds	9
TPSA	132.02
RO5 Violation	0